N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine

C12H17NS — CID 91202018

IUPACN-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine
SMILESCC=C1SC=C(C)CCC1=C/N=C/C
InChIInChI=1S/C12H17NS/c1-4-12-11(8-13-5-2)7-6-10(3)9-14-12/h4-5,8-9H,6-7H2,1-3H3/b11-8?,12-4?,13-5+
InChIKeyKLJIAGZRDROOQI-WDVCXXQASA-N
MW207.34 g/mol
LogP4.30
Rot. Bonds1

About N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine

N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine (PubChem CID 91202018) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine.

Molecular Properties

Compound NameN-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine
PubChem CID91202018
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine
SMILESCC=C1SC=C(C)CCC1=C/N=C/C
InChIInChI=1S/C12H17NS/c1-4-12-11(8-13-5-2)7-6-10(3)9-14-12/h4-5,8-9H,6-7H2,1-3H3/b11-8?,12-4?,13-5+
InChIKeyKLJIAGZRDROOQI-WDVCXXQASA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine with MolForge

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Related Compounds

2-(Cyclohexen-1-yl)-1,4-thiazepine
CID 68637312
N-[(2-ethylidene-5-methyl-4-methylidenethiopyran-3-ylidene)methyl]butan-1-imine
CID 90711999
N-[(E,3Z)-3-(3-methylsulfanylpropylidene)non-1-enyl]ethanimine
CID 123854441
ethane;(Z)-N-(6-propyl-2,3-dihydrothiepin-7-yl)propan-1-imine
CID 141789675
(E)-N-ethenyl-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]sulfanylbut-2-en-1-imine
CID 141955722
N-[(1Z,3E)-2-(cyclohepta-1,3,5,6-tetraen-1-ylsulfanylmethyl)-3-ethenyl-7-methyl-5-methylideneocta-1,3,6-trienyl]ethanimine
CID 167219589
butyl-dimethyl-[2-[(6Z)-4-methylazocin-3-yl]ethyl]-lambda4-sulfane
CID 174027827
(Z)-N-(6-propyl-2,3-dihydrothiepin-7-yl)propan-1-imine
CID 141789676

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine?
The IUPAC name of N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine (CID 91202018) is N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine.
What is the SMILES notation for N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine?
The canonical SMILES for N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine is CC=C1SC=C(C)CCC1=C/N=C/C.
What is the InChIKey of N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine?
The InChIKey is KLJIAGZRDROOQI-WDVCXXQASA-N. The full InChI is InChI=1S/C12H17NS/c1-4-12-11(8-13-5-2)7-6-10(3)9-14-12/h4-5,8-9H,6-7H2,1-3H3/b11-8?,12-4?,13-5+.
What are the key properties of N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine?
N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine has a molecular weight of 207.34 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylidene-6-methyl-4,5-dihydrothiepin-3-ylidene)methyl]ethanimine is sourced from PubChem (CID 91202018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).